PUBCHEM-ZINC03870558

MMsINC code: MMs03079724

• Type: Neutral
• Formula: C₂₁H₂₈O₄
• SMILES: O1c2c(C3C(CC=C(C3)C(O)=O)C1(C)C)c(O)cc(c2)CCCCC
• InChI: InChI=1/C21H28O4/c1-4-5-6-7-13-10-17(22)19-15-12-14(20(23)24)8-9-16(15)21(2,3)25-18(19)11-13/h8,10-11,15-16,22H,4-7,9,12H2,1-3H3,(H,23,24)/t15-,16+/m1/s1

Potential Energy
Epot(MMFF94)=95.9978 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 344.451 g/mol
• logS: -4.82122
• SlogP: 4.80047
• Reactive groups: 0

Topological Properties

• Globularity: 0.131245
• Sterimol/B1: 3.39219
• Sterimol/B2: 5.12441
• Sterimol/B3: 5.47885
• Sterimol/B4: 6.71346
• Sterimol/L: 15.4849

Surface and Volume Properties

• Accessible surface: 610.22
• Positive charged surface: 426.715
• Negative charged surface: 183.505
• Volume: 344.625
• Hydrophobic surface: 407.329
• Hydrophilic surface: 202.891

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1